Re: [Rdkit-discuss] How to encode atomic contributions to logP (hydrophobicity) in MOL2 formatted charge slot?
Hi Jim, The biggest challenge here is likely to be the fact that the RKDit doesn't have a Mol2 writer. -greg On Tue, Nov 13, 2018 at 7:05 PM James T. Metz via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > RDkit Discussion Group, > > Given a set of small molecules as a SDF file, I would like to generate > a MOL2 > file where the atomic contributions to logP (hydrophobicity) from each > atom including > hydrogens have been calculated and are now encoded in the partial atomic > charge > "slot" in a MOL2 file. Is this possible using RDkit? > > I have found code that calculates the atomic contributions for the > Crippen > logP model and then generates a colorized 2D plot: > > >>> from rdkit.Chem import rdMolDescriptors > >>> contribs = rdMolDescriptors._CalcCrippenContribs(mol) > >>> fig = SimilarityMaps.GetSimilarityMapFromWeights(mol,[x for x,y in > contribs], ˓→colorMap='jet', contourLines=10) > > However, I would like to encode the atomic contributions as partial > atomic charges so > that this information can be written out in a MOL2 file for each atom. > > Does anyone have PYTHON/RDkit code to do this? Thank you. > > Regards, > Jim Metz > > > > > > > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] How to encode atomic contributions to logP (hydrophobicity) in MOL2 formatted charge slot?
On 14/11/2018 02:42, James T. Metz via Rdkit-discuss wrote: RDkit Discussion Group, Given a set of small molecules as a SDF file, I would like to generate a MOL2 file where the atomic contributions to logP (hydrophobicity) from each atom including hydrogens have been calculated and are now encoded in the partial atomic charge "slot" in a MOL2 file. Is this possible using RDkit? I have found code that calculates the atomic contributions for the Crippen logP model and then generates a colorized 2D plot: from rdkit.Chem import rdMolDescriptors contribs = rdMolDescriptors._CalcCrippenContribs(mol) fig = SimilarityMaps.GetSimilarityMapFromWeights(mol,[x for x,y in contribs], ˓→colorMap='jet', contourLines=10) However, I would like to encode the atomic contributions as partial atomic charges so that this information can be written out in a MOL2 file for each atom. Does anyone have PYTHON/RDkit code to do this? Thank you. Hello, I have this script that does part of the job: --- #!/usr/bin/env python from __future__ import print_function import sys import rdkit from rdkit import Chem from rdkit.Chem import rdMolDescriptors if len(sys.argv) != 3: print("usage: %s input.sdf output.pl" % sys.argv[0]) sys.exit(1) sdf_input = sys.argv[1] pl_output = sys.argv[2] output = open(pl_output, 'w') ok_count = 0 failed_count = 0 for mol in Chem.SDMolSupplier(sdf_input, removeHs = False): if mol: # not null test name = mol.GetProp("_Name") cLogPcontribs = [x for x,y in rdMolDescriptors._CalcCrippenContribs(mol)] output.write("COMPND %s\n" % name) conf = mol.GetConformer() # atoms = mol.GetAtoms() for i, contrib in enumerate(cLogPcontribs): pos = conf.GetAtomPosition(i) output.write("%f %f %f %f\n" % (pos.x, pos.y, pos.z, contrib)) output.write("END\n") ok_count += 1 else: failed_count += 1 output.close() print ("OK: %d - failed: %d\n" % (ok_count, failed_count)) --- Regards, F. Regards, Jim Metz ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] How to encode atomic contributions to logP (hydrophobicity) in MOL2 formatted charge slot?
RDkit Discussion Group, Given a set of small molecules as a SDF file, I would like to generate a MOL2 file where the atomic contributions to logP (hydrophobicity) from each atom including hydrogens have been calculated and are now encoded in the partial atomic charge"slot" in a MOL2 file. Is this possible using RDkit? I have found code that calculates the atomic contributions for the Crippen logP model and then generates a colorized 2D plot: >>> from rdkit.Chem import rdMolDescriptors >>> contribs = >>> rdMolDescriptors._CalcCrippenContribs(mol) >>> fig = >>> SimilarityMaps.GetSimilarityMapFromWeights(mol,[x for x,y in >>> contribs],˓→colorMap='jet', contourLines=10) However, I would like to encode the atomic contributions as partial atomic charges so that this information can be written out in a MOL2 file for each atom. Does anyone have PYTHON/RDkit code to do this? Thank you. Regards, Jim Metz ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss